3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol

C15H22N2O4 — CID 102868498

IUPAC3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol
SMILESCCOc1cccc(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-14-9-4-8-13(15(14)17(19)20)16(10-5-11-18)12-6-3-7-12/h4,8-9,12,18H,2-3,5-7,10-11H2,1H3
InChIKeyGVDJNHIXQMUWTK-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds8

About 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol

3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol (PubChem CID 102868498) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol
PubChem CID102868498
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol
SMILESCCOc1cccc(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-14-9-4-8-13(15(14)17(19)20)16(10-5-11-18)12-6-3-7-12/h4,8-9,12,18H,2-3,5-7,10-11H2,1H3
InChIKeyGVDJNHIXQMUWTK-UHFFFAOYSA-N
XLogP2.73
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
CID 102846754
2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
CID 102875643
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
2-[N-cyclopropyl-3-(ethylamino)-2-nitroanilino]ethanol
CID 80810485
2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
CID 133496156
N-cyclopropyl-2-ethoxy-N-(2-hydroxyethyl)-6-nitrobenzamide
CID 81395443
1-[2-[cyclobutyl(3-hydroxypropyl)amino]phenyl]propan-1-ol
CID 102864135
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
3-[cyclobutyl-[(2-ethoxyphenyl)methyl]amino]propan-1-ol
CID 102848832
3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
CID 102846688

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol (CID 102868498) is 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol is CCOc1cccc(N(CCCO)C2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol?
The InChIKey is GVDJNHIXQMUWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-21-14-9-4-8-13(15(14)17(19)20)16(10-5-11-18)12-6-3-7-12/h4,8-9,12,18H,2-3,5-7,10-11H2,1H3.
What are the key properties of 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol?
3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 102868498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).